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BRN 5446482 - Compound Summary (CID 86182)

Depositor-Supplied Synonyms: (Total: 6)
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BRN 5446482
CID86182
LS-100038
2-Oxazolamine, 4,5-dihydro-5-((4-(3-chlorophenyl)-1-piperazinyl)methyl)-
4,5-Dihydro-5-((4-(3-chlorophenyl)-1-piperazinyl)methyl)-2-oxazolamine
120182-09-4


Properties Computed from Structure:
Molecular Weight294.77986 [g/mol]
Molecular FormulaC14H19ClN4O
XLogP3-AA1.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count2
Exact Mass294.124739
MonoIsotopic Mass294.124739
Topological Polar Surface Area54.1
Heavy Atom Count20
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,
3-oxazol-2-amine
Canonical SMILES: C1CN(CCN1CC2CN=C(O2)N)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C14H19ClN4O/c15-11-2-1-3-12(8-11)19-6-4-18(5-7-19)10-13-9-17-14
(16)20-13/h1-3,8,13H,4-7,9-10H2,(H2,16,17)
InChIKey: LNIMUDTVDWATDY-UHFFFAOYSA-N


Compound Information:
CID 86182   
Create Date: 2005-08-08


Similar Compounds: 6 Links
Similar Conformers: 273 Links    View Conformers


Substance Information:
Substances: 6 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 10221693 - External ID: 86182
   LeadScope ( 1 )
SID 50001040 - External ID: LS-100038
   NextBio ( 1 )
SID 53004433 - External ID: 86182

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14949034 - External ID: 00592110

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 44417575 - External ID: 77738

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 663043 - External ID: 120182094
     

2D

3D
Compound ID86182
Molecular Weight294.77986 [g/mol]
Molecular FormulaC14H19ClN4O
XLogP3-AA1.6
H-Bond Donor1
H-Bond Acceptor5


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